Detailed information for compound 1479891

Basic information

Technical information
  • TDR Targets ID: 1479891
  • Name: 3-(4-methylphenyl)propyl 2-(1-methylpiperidin -1-ium-1-yl)acetate
  • MW: 290.42 | Formula: C18H28NO2+
  • H donors: 0 H acceptors: 1 LogP: 3.72 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C[N+]1(C)CCCCC1)OCCCc1ccc(cc1)C
  • InChi: 1S/C18H28NO2/c1-16-8-10-17(11-9-16)7-6-14-21-18(20)15-19(2)12-4-3-5-13-19/h8-11H,3-7,12-15H2,1-2H3/q+1
  • InChiKey: HHDRXOBOMIXGGC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1-methyl-1-piperidin-1-iumyl)acetic acid 3-(4-methylphenyl)propyl ester
  • 2-(1-methylpiperidin-1-ium-1-yl)acetic acid 3-(4-methylphenyl)propyl ester
  • 3-(4-methylphenyl)propyl 2-(1-methylpiperidin-1-ium-1-yl)ethanoate
  • STOCK1S-01716
  • 1-Methyl-1-(3-p-tolyl-propoxycarbonylmethyl)-piperidinium
  • BAS 00899816
  • ZINC02255756

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum penicillin-binding protein (pbp-1) 0.2069 1 1
Mycobacterium ulcerans lipoprotein LpqF 0.0151 0.0561 0.06
Brugia malayi hypothetical protein 0.0456 0.2059 1
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0188 0.0745 1
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.119 0.5675 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0188 0.0745 1
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Loa Loa (eye worm) runx1 0.0057 0.0099 0.0316
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0188 0.0745 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.119 0.5675 1
Brugia malayi jmjC domain containing protein 0.0063 0.0129 0.0624
Treponema pallidum hypothetical protein 0.0189 0.0747 0.0714
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1826 0.8805 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0188 0.0745 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0044 0.0035 0.047
Loa Loa (eye worm) hypothetical protein 0.0456 0.2059 1
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0044 0.0035 0.047
Schistosoma mansoni jumonji/arid domain-containing protein 0.0063 0.0129 0.1725
Brugia malayi hypothetical protein 0.0144 0.0528 0.2563
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0063 0.0129 0.1725
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0982 0.465 0.8183
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0188 0.0745 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0188 0.0745 1
Leishmania major xanthine phosphoribosyltransferase 0.0188 0.0745 1
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.0144 0.0528 0.0874
Echinococcus granulosus adenine phosphoribosyltransferase 0.0044 0.0035 0.047
Brugia malayi jmjC domain containing protein 0.0063 0.0129 0.0624
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0743 0.3473 0.392
Schistosoma mansoni lozenge 0.0057 0.0099 0.133
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0151 0.0561 0.0932
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0188 0.0745 1
Echinococcus granulosus uridine 5' monophosphate synthase 0.0044 0.0035 0.047
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0189 0.0747 0.1262
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0044 0.0035 0.047
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0188 0.0745 1
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0188 0.0745 1
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0188 0.0745 0.081
Trypanosoma brucei beta lactamase 0.0151 0.0561 0.7404
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0188 0.0745 1
Loa Loa (eye worm) hypothetical protein 0.0456 0.2059 1
Brugia malayi orotate phosphoribosyltransferase family protein 0.0044 0.0035 0.017
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0982 0.465 0.8183
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0044 0.0035 0.047
Giardia lamblia Guanine phosphoribosyltransferase 0.0188 0.0745 1
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0044 0.0035 0.047
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0743 0.3473 0.6096
Mycobacterium ulcerans penicillin-binding protein PbpA 0.119 0.5675 0.6431
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0063 0.0129 0.1725
Loa Loa (eye worm) jmjC domain-containing protein 0.0063 0.0129 0.0462
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0188 0.0745 1
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0337 0.1475 0.2553
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0315 0.1366 0.2359
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0188 0.0745 0.1329
Schistosoma mansoni jumonji/arid domain-containing protein 0.0063 0.0129 0.1725
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0151 0.0561 0.0932
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.2069 1 1
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0188 0.0745 1
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0188 0.0745 1
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0189 0.0747 0.0811
Treponema pallidum penicillin-binding protein (pbp-2) 0.113 0.5379 0.5362
Brugia malayi Adenine phosphoribosyltransferase 0.0044 0.0035 0.017
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.113 0.5379 0.9474
Onchocerca volvulus 0.0456 0.2059 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0063 0.0129 0.1725
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0188 0.0745 1
Onchocerca volvulus 0.0188 0.0745 0.3509
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0982 0.465 0.5262
Schistosoma mansoni uracil phosphoribosyltransferase 0.0044 0.0035 0.047
Schistosoma mansoni jumonji domain containing protein 0.0063 0.0129 0.1725
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0063 0.0129 0.1725
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0044 0.0035 0.047
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.0144 0.0528 0.0874
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0472 0.2142 0.3736
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0315 0.1366 0.1517
Loa Loa (eye worm) hypothetical protein 0.0376 0.1668 0.8067
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0743 0.3473 0.6096
Echinococcus multilocularis adenine phosphoribosyltransferase 0.0044 0.0035 0.047
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0188 0.0745 0.3619
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0189 0.0747 0.1262
Trichomonas vaginalis conserved hypothetical protein 0.113 0.5379 1
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0472 0.2142 0.3736
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.113 0.5379 0.6093
Echinococcus multilocularis Protein lozenge 0.0057 0.0099 0.133
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0188 0.0745 1
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Treponema pallidum penicillin-binding protein (pbp-3) 0.2015 0.9734 0.9733
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0188 0.0745 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0188 0.0745 1

Activities

No activities found for this compound.

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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